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Showing metabocard for (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane (HMDB0303215)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:15:21 UTC
Update Date2021-09-24 00:15:21 UTC
HMDB IDHMDB0303215
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane
Description(+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane is a member of the class of compounds known as trithiolanes. Trithiolanes are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms (+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane is a sulfurous tasting compound found in chives and soft-necked garlic, which makes (+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303215 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)


  Mrv0541 02241221442D          

  9  9  0  0  0  0            999 V2000
    0.0278    1.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303215 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

HMDB0303215
     RDKit          3D
(+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5917   -0.2099   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    0.5432   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -0.4402   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -1.4869    0.8637 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -1.0897    1.5784 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    0.5637    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    0.7581    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.3104   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    0.3740   -0.7867 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -1.2771   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552    0.1485   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.1820    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    1.1740   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    1.1968    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.0874   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.3364    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.7584    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    1.7470    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -1.3143    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -0.2649   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -0.0596   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
Download

3D SDF for HMDB0303215 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)


  Mrv0541 02241221442D          

  9  9  0  0  0  0            999 V2000
    0.0278    1.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303215

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1SSC(CC)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
WQXXXHMEBYGSBG-UHFFFAOYSA-N

> <FORMULA>
C6H12S3

> <MOLECULAR_WEIGHT>
180.354

> <EXACT_MASS>
180.010112454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.69509430626558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-diethyl-1,2,4-trithiolane

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.3044245389999998

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.7129

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diethyl-1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303215 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

HMDB0303215
     RDKit          3D
(+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5917   -0.2099   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    0.5432   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -0.4402   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -1.4869    0.8637 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -1.0897    1.5784 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    0.5637    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    0.7581    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.3104   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    0.3740   -0.7867 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -1.2771   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552    0.1485   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.1820    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    1.1740   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    1.1968    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.0874   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.3364    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.7584    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    1.7470    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -1.3143    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -0.2649   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -0.0596   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0303215 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       0.052   2.812   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       1.298   1.907   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       0.822   0.443   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      -0.718   0.443   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -1.194   1.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.762   2.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.907   1.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.659   2.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.803   1.353   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    8                                                  
CONECT    6    2    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0303215 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

COMPND    HMDB0303215
HETATM    1  C1  UNL     1      -3.592  -0.210  -0.411  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.307   0.543  -0.515  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.141  -0.440  -0.583  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.052  -1.487   0.864  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.936  -1.090   1.578  1.00  0.00           S  
HETATM    6  C4  UNL     1       1.189   0.564   0.826  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.682   0.758   0.714  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.304  -0.310  -0.152  1.00  0.00           C  
HETATM    9  S3  UNL     1       0.438   0.374  -0.787  1.00  0.00           S  
HETATM   10  H1  UNL     1      -3.410  -1.277  -0.669  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.355   0.148  -1.135  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.022  -0.182   0.601  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.327   1.174  -1.423  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.109   1.197   0.361  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.348  -1.087  -1.472  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.703   1.336   1.424  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.178   0.758   1.691  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.879   1.747   0.246  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.905  -1.314   0.070  1.00  0.00           H  
HETATM   20  H11 UNL     1       4.407  -0.265  -0.015  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.043  -0.060  -1.213  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    9   15
CONECT    4    5
CONECT    5    6
CONECT    6    7    9   16
CONECT    7    8   17   18
CONECT    8   19   20   21
END
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SMILES for HMDB0303215 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

CCC1SSC(CC)S1
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INCHI for HMDB0303215 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H12S3
Average Molecular Weight180.354
Monoisotopic Molecular Weight180.010112454
IUPAC Name3,5-diethyl-1,2,4-trithiolane
Traditional Name3,5-diethyl-1,2,4-trithiolane
CAS Registry NumberNot Available
SMILES
CCC1SSC(CC)S1
InChI Identifier
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3
InChI KeyWQXXXHMEBYGSBG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithiolanes
Sub ClassNot Available
Direct ParentTrithiolanes
Alternative Parents
Substituents
  • Trithiolane
  • Organic disulfide
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.34ALOGPS
logP3.3ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.71 m³·mol⁻¹ChemAxon
Polarizability19.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+134.25632859911
AllCCS[M+H-H2O]+130.27632859911
AllCCS[M+Na]+139.02632859911
AllCCS[M+NH4]+137.95932859911
AllCCS[M-H]-140.31632859911
AllCCS[M+Na-2H]-142.64232859911
AllCCS[M+HCOO]-145.24832859911
DeepCCS[M+H]+139.80230932474
DeepCCS[M-H]-137.74830932474
DeepCCS[M-2H]-173.64630932474
DeepCCS[M+Na]+148.51530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 10V, Positive-QTOFsplash10-001i-3900000000-2bd08d6cb0c14cf493dc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 20V, Positive-QTOFsplash10-017l-7900000000-60c65f01b665b28b42912016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 40V, Positive-QTOFsplash10-002f-9000000000-fd93dcb302fdace2bd402016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 10V, Negative-QTOFsplash10-0uk9-6900000000-7534e4795260b0aae5312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 20V, Negative-QTOFsplash10-01b9-7900000000-59af39d2ebf785dd6df52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 40V, Negative-QTOFsplash10-0089-9200000000-c05dd4c91bd8d04c8e282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 10V, Positive-QTOFsplash10-001i-0900000000-3bdaf70e2edc7bd50f262021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 20V, Positive-QTOFsplash10-0a4i-3900000000-faef12edbde19400c6c92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 40V, Positive-QTOFsplash10-00b9-9100000000-8ce79f47b73d7f04ad762021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 10V, Negative-QTOFsplash10-004i-2900000000-262a3ee501270a7f7d822021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 20V, Negative-QTOFsplash10-0udi-6900000000-c9d06b2ea94fbecd00c22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane 40V, Negative-QTOFsplash10-00di-9300000000-4de061a09277ec8d44e32021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009282
KNApSAcK IDC00055672
Chemspider ID454351
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520895
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available